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NCID-ZINC04536628

 MMsINC code: MMs02390414
Type: Ionized
Formula: C14H16O12-2
SMILES:   O(C(C(OC(=O)C)C(OC(=O)C)C(=O)[O-])C(OC(=O)C)C(=O)[O-])C(=O)C
InChI:   InChI=1/C14H18O12/c1-5(15)23-9(11(13(19)20)25-7(3)17)10(24-6(2)16)12(14(21)22)26-8(4)18/h9-12H,1-4H3,(H,19,20)(H,21,22)/p-2/t9-,10-,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=51.9114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.27 g/mol  logS: -1.76524  SlogP: -3.787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.357204  Sterimol/B1: 2.0634  Sterimol/B2: 3.17706  Sterimol/B3: 6.7838
  Sterimol/B4: 7.75667  Sterimol/L: 13.5583 
 
 Surface and Volume Properties
  Accessible surface: 564.499  Positive charged surface: 264.345  Negative charged surface: 300.154  Volume: 309.875
  Hydrophobic surface: 332.752  Hydrophilic surface: 231.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 4  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02390413
NCID-ZINC04536628